arXiv subjects

Xian-Lei Sheng

Publications and source records attributed to Xian-Lei Sheng.

At least 37 records · Page 2Linked to original sources

arXiv2021

Second-Order Real Nodal-Line Semimetal in Three-Dimensional Graphdiyne

Real topological phases featuring real Chern numbers and second-order boundary modes have been a focus of current research, but finding their material realization remains a challenge. Here, based on first-principles calculations and theoretical analysis, we reveal the already experimentally synthesized three-dimensional (3D) graphdiyne as the first realistic example of the recently proposed second-order real nodal-line semimetal. We show that the material hosts a pair of real nodal rings, each protected by two topological charges: a real Chern number and a 1D winding number. The two charges generate distinct topological boundary modes at distinct boundaries. The real Chern number leads to a pair of hinge Fermi arcs, whereas the winding number protects a double drumhead surface bands. We develop a low-energy model for 3D graphdiyne which captures the essential topological physics. Experimental aspects and possible topological transition to a 3D real Chern insulator phase are discussed.

cond-mat.mtrl-sci↗

arXiv2021

Multiple magnetism controlled topological states in EuAgAs

The interplay between magnetism and band topology is a focus of current research on magnetic topological systems. Based on first-principle calculations and symmetry analysis, we reveal multiple intriguing topological states can be realized in a single system EuAgAs, controlled by the magnetic ordering. The material is Dirac semimetal in the paramagnetic state, with a pair of accidental Dirac points. Under different magnetic configurations, the Dirac points can evolve into magnetic triply-degenerate points, magnetic linear and double Weyl points, or being gapped out and making the system a topological mirror semimetal characterized by mirror Chern numbers. The change in bulk topology is also manifested in the surface states, including the surface Fermi arcs and surface Dirac cones. In addition, the antiferromagnetic states also feature a nontrivial Z4 index, implying a higher order topology. These results deepen our understanding of magnetic topological states and provide new perspectives for spintronic applications.

cond-mat.mtrl-sci↗

arXiv2021

Intrinsic Second-Order Anomalous Hall Effect and Its Application in Compensated Antiferromagnets

Response properties that are purely intrinsic to physical systems are of paramount importance in physics research, as they probe fundamental properties of band structures and allow quantitative calculation and comparison with experiment. For anomalous Hall transport in magnets, an intrinsic effect can appear at the second order to the applied electric field. We show that this intrinsic second-order anomalous Hall effect is associated with an intrinsic band geometric property -- the dipole moment of Berry-connection polarizability (BCP) in momentum space. The effect has scaling relation and symmetry constraints that are distinct from the previously studied extrinsic contributions. Particularly, in antiferromagnets with $\mathcal{PT}$ symmetry, the intrinsic effect dominates. Combined with first-principles calculations, we demonstrate the first quantitative evaluation of the effect in the antiferromagnet Mn$_{2}$Au. We show that the BCP dipole and the resulting intrinsic second-order conductivity are pronounced around band near degeneracies. Importantly, the intrinsic response exhibits sensitive dependence on the Néel vector orientation with a $2π$ periodicity, which offers a new route for electric detection of the magnetic order in $\mathcal{PT}$-invariant antiferromagnets.

cond-mat.mes-hall↗

arXiv2021

Significant Inverse Magnetocaloric Effect induced by Quantum Criticality

The criticality-enhanced magnetocaloric effect (MCE) near a field-induced quantum critical point (QCP) in the spin systems constitutes a very promising and highly tunable alternative to conventional adiabatic demagnetization refrigeration. Strong fluctuations in the low-$T$ quantum critical regime can give rise to a large thermal entropy change and thus significant cooling effect when approaching the QCP. In this work, through efficient and accurate many-body calculations, we show there exists a significant inverse MCE(iMCE) in the spin-1 quantum chain materials(CH$_3$)$_4$NNi(NO$_2$)$_3$ (TMNIN) and NiCl$_2$-4SC(NH$_2$)$_2$ (DTN), where DTN has substantial low-$T$ refrigeration capacity while requiring only moderate magnetic fields. The iMCE characteristics, including the adiabatic temperature change $ΔT_{\rm ad}$, isothermal entropy change $ΔS$, differential Grüneisen parameter, and the entropy change rate, are obtained with quantum many-body calculations at finite temperature. The cooling performance, i.e., the efficiency factor and hold time, of the two compounds is also discussed. Based on the many-body calculations on realistic models for the spin-chain materials, we conclude that the compound DTN constitutes a very promising and highly efficient quantum magnetic coolant with pronounced iMCE properties. We advocate that such quantum magnets can be used in cryofree refrigeration for space applications and quantum computing environments.

cond-mat.str-el↗

arXiv2021

Evidences for the random singlet phase in a new honeycomb iridate SrIr$_2$O$_{6-δ}$

Strong spin-orbital-coupling magnetic systems with the honeycomb structure can provide bond-directional interactions which may result in Kitaev quantum spin liquids and exotic anyonic excitations. However, one of the key ingredients in real materials$-$disorders$-$has been much less studied in Kitaev systems. Here we synthesized a trigonal SrIr$_2$O$_{6-δ}$ with $δ\approx 0.25$, which consists of two-dimensional honeycomb Ir planes with edge-sharing IrO$_6$ octahedra. First-principles computation and experimental measurements suggest that the electronic system is gapped, and there should be no magnetic moment as the Ir$^{5+}$ ion has no unpaired electrons. However, significant magnetism has been observed in the material, and it can be attributed to disorders that are most likely from oxygen vacancies. No magnetic order is found down to 0.05 K, and the low-temperature magnetic properties exhibit power-law behaviors in magnetic susceptibility and zero-field specific heat, and a single-parameter scaling of the specific heat under magnetic fields. These results provide strong evidence for the existence of the random singlet phase in SrIr$_2$O$_{6-δ}$, which offers a different member to the family of spin-orbital entangled iridates and Kitaev materials.

cond-mat.str-el↗

arXiv2021

Topological gimbal phonons in T-carbon

The topological metal states in electronic systems have been extensively studied, but topological phonons were explored only in few examples so far. Here, we expose for the first time that the topological nodal gimbal phonons, type-I and type-II Weyl phonons are simultaneously present in T-carbon, a recently realized new allotrope of carbon. At about 15.2 THz, we find that there exist three mutually intersecting nodal loops (named as nodal gimbal phonons) around Γ point, and two pairs of type-I Weyl phonons on the boundary of Brillouin zone around each X point. In addition, there exist three pairs of type-II Weyl phonons at about 14.5 THz around each L point. It is shown that these exotic topological phonons are protected by corresponding symmetries, and lead to topologically nontrivial surface states. Our findings not only afford plenty of intriguing topological phonon states in a simple material like T-carbon but also provide a new platform to study novel properties of topological phonons, which would facilitate further both experimental and theoretical works in future.

cond-mat.mtrl-sci↗

arXiv2021

Switching spinless and spinful topological phases with projective $PT$ symmetry

A fundamental dichotomous classification for all physical systems is according to whether they are spinless or spinful. This is especially crucial for the study of symmetry-protected topological phases, as the two classes have distinct symmetry algebra. As a prominent example, the spacetime inversion symmetry $PT$ satisfies $(PT)^2=\pm 1$ for spinless/spinful systems, and each class features unique topological phases. Here, we reveal a possibility to switch the two fundamental classes via $\mathbb{Z}_2$ projective representations. For $PT$ symmetry, this occurs when $P$ inverses the gauge transformation needed to recover the original $\mathbb{Z}_2$ gauge connections under $P$. As a result, we can achieve topological phases originally unique for spinful systems in a spinless system, and vice versa. We explicitly demonstrate the claimed mechanism with several concrete models, such as Kramers degenerate bands and Kramers Majorana boundary modes in spinless systems, and real topological phases in spinful systems. Possible experimental realization of these models is discussed. Our work breaks a fundamental limitation on topological phases and opens an unprecedented possibility to realize intriguing topological phases in previously impossible systems.

cond-mat.mes-hall↗

arXiv2021

Tunable anomalous Hall transport in bulk and two-dimensional 1$T$-CrTe$_{2}$: A first-principles study

Layered materials with robust magnetic ordering have been attracting significant research interest. In recent experiments, a new layered material 1$T$-CrTe$_{2}$ has been synthesized and exhibits ferromagnetism above the room temperature. Here, based on first-principles calculations, we investigate the electronic, magnetic, and transport properties of 1$T$-CrTe$_{2}$, both in the bulk and in the two-dimensional (2D) limit. We show that 1$T$-CrTe$_{2}$ can be stable in the monolayer form, and has a low exfoliation energy. The monolayer structure is an intrinsic ferromagnetic metal, which maintains a high Curie temperature above the room temperature. Particularly, we reveal interesting features in the anomalous Hall transport. We show that in the ground state, both bulk and monolayer 1$T$-CrTe$_{2}$ possess vanishing anomalous Hall effect, because the magnetization preserves one vertical mirror symmetry. The anomalous Hall conductivity can be made sizable by tuning the magnetization direction or by uniaxial strains that break the mirror symmetry. The room-temperature 2D ferromagnetism and the tunable anomalous Hall effect make the material a promising platform for nanoscale device applications.

cond-mat.mtrl-sci↗

arXiv2020

Two-dimensional CoSe structures: Intrinsic magnetism, strain-tunable anisotropic valleys, magnetic Weyl point, and antiferromagnetic metal state

The interplay between magnetism, band topology, and electronic correlation in low dimensions has been a fascinating subject of research. Here, we propose two-dimensional (2D) material systems which demonstrate such an interesting interplay. Based on first-principles calculations and structural search algorithms, we identify three lowest energy 2D CoSe structures, termed as the $α$-, $β$-, and $γ$-CoSe. {We show that $α$- and $β$-CoSe are two rare examples of 2D antiferromagnetic metals, which are related to their Fermi surfaces nesting features, and meanwhile, $γ$-CoSe is a ferromagnetic metal. They possess a range of interesting physical properties, including anisotropic valleys connected by crystalline symmetries, strain-tunable valley polarization, strain-induced metal-semiconductor and/or magnetic phase transitions, as well as topological band features such as the magnetic Weyl point and the magnetic Weyl loop. Remarkably, all the topological features here are robust against spin-orbit coupling.} Some experimental aspects of our predictions have been discussed.

cond-mat.mtrl-sci↗

arXiv2020

Graphyne as a second-order and real Chern topological insulator in two dimensions

Higher-order topological phases and real topological phases are two emerging topics in topological states of matter, which have been attracting considerable research interest. However, it remains a challenge to find realistic materials that can realize these exotic phases. Here, based on first-principles calculations and theoretical analysis, we identify graphyne, the representative of the graphyne-family carbon allotropes, as a two-dimensional (2D) second-order topological insulator and a real Chern insulator. We show that graphyne has a direct bulk band gap at the three $M$ points, forming three valleys. The bulk bands feature a double band inversion, which is characterized by the nontrivial real Chern number enabled by the spacetime-inversion symmetry. The real Chern number is explicitly evaluated by both the Wilson-loop method and the parity approach, and we show that it dictates the existence of Dirac type edge bands and the topological corner states. Furthermore, we find that the topological phase transition in graphyne from the second-order topological insulator to a trivial insulator is mediated by a 2D Weyl semimetal phase. The robustness of the corner states against symmetry breaking and possible experimental detection methods are discussed.

cond-mat.mtrl-sci↗

arXiv2020

Evidence for the topological order in a kagome antiferromagnet

A Z2 quantum spin liquid hosts one of the simplest topological orders and exhibits many exotic properties due to long-range quantum entanglements. Its elementary excitations are anyons such as spinons carrying fractionalized spin quantum number and visons carrying emergent Z2 gauge flux. However, experimental detection of these anyons remains elusive. The difficulties lie not only in the fact that there exists few candidates for Z2 quantum spin liquids but also in that visons are magnetically inert hence immune to available experimental techniques. Here we have studied the spin excitations and specific heats of kagome-lattice antiferromagnet Cu$_4$(OH)$_6$FBr and Cu$_3$Zn(OH)$_6$FBr, which consists of two-dimensional Cu$^{2+}$ kagome layers with either Cu$^{2+}$ or Zn$^{2+}$ ions in between. By combining the first principle calculations and inelastic neutron scattering data in the former, we show that the dominate couplings in Cu$_4$(OH)$_6$FBr are between the nearest neighbor spins within the kagome planes, and the kagome and interlayer spin systems are essentially decoupled above the antiferromagnetic transition temperature. The intrinsic spin excitations and specific heats of the kagome layers for Cu$_3$Zn(OH)$_6$FBr are thus derived by removing the contributions from the residual interlayer Cu$^{2+}$ magnetic impurities. Accordingly, the kagome spin system exhibits spin continuum with momentum-dependent spin gap and a large magnetic entropy at low temperature that is insensitive to magnetic field, which can be understood as the evidences of spinons and visons in this kagome quantum spin liquid candidate. Our results suggest the existence of the Z2 anyons in the material, and therefore provide a comprehensive set of evidences for the Z2 topological order in kagome quantum spin liquid and bring their choreographed entanglement dances to the stage of real materials.

cond-mat.str-el↗

arXiv2020

Universal Approach to Magnetic Second-Order Topological Insulator

We propose a universal practical approach to realize magnetic second-order topological insulator (SOTI) materials, based on properly breaking the time reversal symmetry in conventional (first-order) topological insulators. The approach works for both three dimensions (3D) and two dimensions (2D), and is particularly suitable for 2D, where it can be achieved by coupling a quantum spin Hall insulator with a magnetic substrate. Using first-principles calculations, we predict bismuthene on EuO(111) surface as the first realistic system for a 2D magnetic SOTI. We explicitly demonstrate the existence of the protected corner states. Benefited from the large spin-orbit coupling and sizable magnetic proximity effect, these corner states are located in a boundary gap $\sim 83$ meV, hence can be readily probed in experiment. By controlling the magnetic phase transition, a topological phase transition between a first-order TI and a SOTI can be simultaneously achieved in the system. The effect of symmetry breaking, the connection with filling anomaly, and the experimental detection are discussed.

cond-mat.mtrl-sci↗

arXiv2020

Kosterlitz-Thouless Melting of Magnetic Order in the Triangular Quantum Ising Material TmMgGaO$_4$

Frustrated magnets host the promises of material realizations of new paradigm of quantum matter, while direct comparison of unbiased model calculations with experimental measurements is still very challenging. Here, we design and implement a protocol of employing many-body computation methodologies for accurate model calculation -- both equilibrium and dynamical properties -- of a frustrated rare-earth magnet TmMgGaO$_4$ (TMGO), which perfectly explains the corresponding experimental findings. Our results confirm TMGO is an ideal realization of triangular-lattice Ising model with an intrinsic transverse field. The magnetic order of TMGO is predicted to melt through two successive Kosterlitz-Thouless (KT) phase transitions, with a floating KT phase in between. The dynamical spectra calculated suggest remnant images of a vanishing magnetic stripe order that represent vortex-antivortex pairs, resembling rotons in a superfluid helium film. TMGO therefore constitutes a rare quantum magnet for realizing KT physics and we further propose experimental detections of its intriguing properties.

cond-mat.str-el↗

arXiv2020

Two-dimensional antiferromagnetic Dirac fermions in monolayer TaCoTe$_2$

Dirac point in two-dimensional (2D) materials has been a fascinating subject of research. Recently, it has been theoretically predicted that Dirac point may also be stabilized in 2D magnetic systems. However, it remains a challenge to identify concrete 2D materials which host such magnetic Dirac point. Here, based on first-principles calculations and theoretical analysis, we propose a stable 2D material, the monolayers TaCoTe$_2$, as an antiferromagnetic (AFM) 2D Dirac material. We show that it has an AFM ground state with an out-of-plane Néel vector. It hosts a pair of 2D AFM Dirac points on the Fermi level in the absence of spin-orbit coupling (SOC). When the SOC is considered, a small gap is opened at the original Dirac points. Meanwhile, another pair of Dirac points appear on the Brillouin zone boundary below the Fermi level, which are robust under SOC and have a type-II dispersion. Such a type-II AFM Dirac point has not been observed before. We further show that the location of this Dirac point as well as its dispersion type can be controlled by tuning the Néel vector orientation.

cond-mat.mtrl-sci↗

arXiv2020

Two-dimensional second-order topological insulator in graphdiyne

A second-order topological insulator (SOTI) in $d$ spatial dimensions features topologically protected gapless states at its $(d-2)$-dimensional boundary at the intersection of two crystal faces, but is gapped otherwise. As a novel topological state, it has been attracting great interest, but it remains a challenge to identify a realistic SOTI material in two dimensions (2D). Here, based on combined first-principles calculations and theoretical analysis, we reveal the already experimentally synthesized 2D material graphdiyne as the first realistic example of a 2D SOTI, with topologically protected 0D corner states. The role of crystalline symmetry, the robustness against symmetry-breaking, and the possible experimental characterization are discussed. Our results uncover a hidden topological character of graphdiyne and promote it as a concrete material platform for exploring the intriguing physics of higher-order topological phases.

cond-mat.mes-hall↗

arXiv2019

Carboneyane: A nodal line topological carbon with sp-sp2-sp3 chemical bonds

A structurally stable carbon allotrope with plentiful topological properties is predicted by means of first-principles calculations. This novel carbon allotrope possesses the simple space group C2/m, and contains simultaneously sp, sp2 and sp3 hybridized bonds in one structure, which is thus coined as carboneyane. The calculations on geometrical, vibrational, and electronic properties reveal that carboneyane, with good ductility and a much lower density 1.43 g/cm3, is a topological metal with a pair of nodal lines traversing the whole Brillouin zone, such that they can only be annihilated in a pair when symmetry is preserved. The symmetry and topological protections of the nodal lines as well as the associated surface states are discussed. By comparing its x-ray diffraction pattern with experimental results, we find that three peaks of carboneyane meet with the detonation soot. On account of the fluffy structure, carboneyane is shown to have potential applications in areas of storage, adsorption and electrode materials.

cond-mat.mtrl-sci↗

arXiv2019

Hourglass Weyl loops in two dimensions: Theory and material realization in monolayer GaTeI family

Nodal loops in two-dimensional (2D) systems are typically vulnerable against spin-orbit coupling (SOC). Here, we explore 2D systems with a type of doubly degenerate nodal loops that are robust under SOC and feature an hourglass type dispersion. We present symmetry conditions for realizing such hourglass Weyl loops, which involve nonsymmorphic lattice symmetries. Depending on the symmetry, the loops may exhibit different patterns in the Brillouin zone. Based on first-principles calculations, we identify the monolayer GaTeI-family materials as a realistic material platform to realize such loops. These materials host a single hourglass Weyl loop circling around a high-symmetry point. Interestingly, there is also a spin-orbit Dirac point enabled by an additional screw axis. We show that the hourglass Weyl loop and the Dirac point are robust under a variety of applied strains. By breaking the screw axis, the Dirac point can be transformed into a second Weyl loop. Furthermore, by breaking the glide mirror, the hourglass Weyl loop and the spin-orbit Dirac point can both be transformed into a pair of spin-orbit Weyl points. Our work offers guidance and realistic material candidates for exploring fascinating physics of several novel 2D emergent fermions.

cond-mat.mtrl-sci↗

arXiv2019

Valley-Layer Coupling: A New Design Principle for Valleytronics

We introduce the concept of valley-layer coupling (VLC) in two-dimensional materials, where the low-energy electronic states in the emergent valleys have valley-contrasted layer polarization such that each state is spatially localized on the top or bottom super-layer. The VLC enables a direct coupling between valley and gate electric field, opening a new route towards electrically controlled valleytronics. We analyze the symmetry requirements for the system to host VLC, demonstrate our idea via first-principles calculations and model analysis of a concrete 2D material example, and show that an electric, continuous, wide-range, and switchable control of valley polarization can be achieved by VLC. Furthermore, we find that systems with VLC can exhibit other interesting physics, such as valley-contrasting linear dichroism and optical selection of the electric polarization of interlayer excitons.

cond-mat.mes-hall↗